2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide

C28H23ClF3N5O4 — CID 177344777

IUPAC2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide
SMILESCNc1nc(-c2cccc(OC(F)(F)F)c2)nc2cc(NC(=O)c3cc(CNC(=O)C4(O)CC4)ccc3Cl)ccc12
InChIInChI=1S/C28H23ClF3N5O4/c1-33-24-19-7-6-17(13-22(19)36-23(37-24)16-3-2-4-18(12-16)41-28(30,31)32)35-25(38)20-11-15(5-8-21(20)29)14-34-26(39)27(40)9-10-27/h2-8,11-13,40H,9-10,14H2,1H3,(H,34,39)(H,35,38)(H,33,36,37)
InChIKeyVLFPUJZBIVDEOQ-UHFFFAOYSA-N
MW585.97 g/mol
LogP5.28
Rot. Bonds8

About 2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide

2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide (PubChem CID 177344777) has the molecular formula C28H23ClF3N5O4 and a molecular weight of 585.97 g/mol. Its IUPAC name is 2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide
PubChem CID177344777
Molecular FormulaC28H23ClF3N5O4
Molecular Weight585.97 g/mol
Exact Mass585.14
IUPAC Name2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide
SMILESCNc1nc(-c2cccc(OC(F)(F)F)c2)nc2cc(NC(=O)c3cc(CNC(=O)C4(O)CC4)ccc3Cl)ccc12
InChIInChI=1S/C28H23ClF3N5O4/c1-33-24-19-7-6-17(13-22(19)36-23(37-24)16-3-2-4-18(12-16)41-28(30,31)32)35-25(38)20-11-15(5-8-21(20)29)14-34-26(39)27(40)9-10-27/h2-8,11-13,40H,9-10,14H2,1H3,(H,34,39)(H,35,38)(H,33,36,37)
InChIKeyVLFPUJZBIVDEOQ-UHFFFAOYSA-N
XLogP5.28
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.97
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide
CID 177344804
2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide
CID 177344641
2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-phenylquinazolin-7-yl]benzamide
CID 177344929
2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 177344673
N-[4-(azetidin-1-yl)-2-phenylquinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide
CID 177344701
5-(aminomethyl)-2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide
CID 177344616
2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[4-(methylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide
CID 177344937
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide
CID 177344655
N-[4-(azetidin-1-yl)-2-(2-methylphenyl)quinazolin-7-yl]-2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]benzamide
CID 177344923
N-[4-(azetidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]quinazolin-7-yl]-2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]benzamide
CID 177344890
2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide
CID 177344824
N-[4-(azetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 177344831

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide?
The IUPAC name of 2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide (CID 177344777) is 2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide.
What is the SMILES notation for 2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide?
The canonical SMILES for 2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide is CNc1nc(-c2cccc(OC(F)(F)F)c2)nc2cc(NC(=O)c3cc(CNC(=O)C4(O)CC4)ccc3Cl)ccc12.
What is the InChIKey of 2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide?
The InChIKey is VLFPUJZBIVDEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N5O4/c1-33-24-19-7-6-17(13-22(19)36-23(37-24)16-3-2-4-18(12-16)41-28(30,31)32)35-25(38)20-11-15(5-8-21(20)29)14-34-26(39)27(40)9-10-27/h2-8,11-13,40H,9-10,14H2,1H3,(H,34,39)(H,35,38)(H,33,36,37).
What are the key properties of 2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide?
2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide has a molecular weight of 585.97 g/mol, XLogP of 5.28, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide is sourced from PubChem (CID 177344777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).